N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

C37H41N3O5S — CID 6676387

About N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (PubChem CID 6676387) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• PubChem CID: 6676387
• Molecular Formula: C37H41N3O5S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.28
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H41N3O5S/c38-32-10-4-5-11-33(32)40-36(43)13-7-6-12-35(42)39-23-26-14-20-29(21-15-26)37-44-30(25-46-31-8-2-1-3-9-31)22-34(45-37)28-18-16-27(24-41)17-19-28/h1-5,8-11,14-21,30,34,37,41H,6-7,12-13,22-25,38H2,(H,39,42)(H,40,43)/t30-,34+,37+/m0/s1
• InChIKey: SIESVJAYEUTCSY-XSFZZWOTSA-N
• XLogP: 6.91
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (CID 6676387) is N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The InChIKey is SIESVJAYEUTCSY-XSFZZWOTSA-N. The full InChI is InChI=1S/C37H41N3O5S/c38-32-10-4-5-11-33(32)40-36(43)13-7-6-12-35(42)39-23-26-14-20-29(21-15-26)37-44-30(25-46-31-8-2-1-3-9-31)22-34(45-37)28-18-16-27(24-41)17-19-28/h1-5,8-11,14-21,30,34,37,41H,6-7,12-13,22-25,38H2,(H,39,42)(H,40,43)/t30-,34+,37+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide has a molecular weight of 639.82 g/mol, XLogP of 6.91, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6676387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).